Vibrational Frequencies calculated at HF/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3308 |
2986 |
12.09 |
71.32 |
0.75 |
0.86 |
2 |
A' |
3216 |
2903 |
34.48 |
113.49 |
0.01 |
0.02 |
3 |
A' |
2887 |
2606 |
15.57 |
151.98 |
0.39 |
0.56 |
4 |
A' |
1618 |
1460 |
7.44 |
16.67 |
0.75 |
0.86 |
5 |
A' |
1504 |
1357 |
12.16 |
0.95 |
0.62 |
0.76 |
6 |
A' |
1211 |
1093 |
22.32 |
16.11 |
0.69 |
0.82 |
7 |
A' |
868 |
784 |
2.12 |
7.35 |
0.64 |
0.78 |
8 |
A' |
773 |
698 |
4.24 |
24.86 |
0.30 |
0.46 |
9 |
A" |
3308 |
2986 |
15.09 |
75.81 |
0.75 |
0.86 |
10 |
A" |
1605 |
1449 |
5.03 |
18.31 |
0.75 |
0.86 |
11 |
A" |
1071 |
967 |
3.98 |
6.04 |
0.75 |
0.86 |
12 |
A" |
262 |
237 |
18.65 |
4.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10815.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9761.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.487 |
|
|
|
2 |
S |
-0.018 |
|
|
|
3 |
H |
0.048 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.919 |
1.527 |
0.000 |
1.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.368 |
-1.494 |
0.000 |
y |
-1.494 |
-20.489 |
0.000 |
z |
0.000 |
0.000 |
-22.734 |
|
Traceless |
| x | y | z |
x |
2.244 |
-1.494 |
0.000 |
y |
-1.494 |
0.562 |
0.000 |
z |
0.000 |
0.000 |
-2.805 |
|
Polar |
3z2-r2 | -5.611 |
x2-y2 | 1.121 |
xy | -1.494 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.787 |
-0.285 |
0.000 |
y |
-0.285 |
4.727 |
0.000 |
z |
0.000 |
0.000 |
3.089 |
<r2> (average value of r
2) Å
2
<r2> |
40.472 |
(<r2>)1/2 |
6.362 |